2-(4-hydroxypiperidin-1-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 732184
• 分子式: C24H25N5O2S2
• 平均质量: 479.6176
• 单一同位素质量: 479.14496707
• SMILES: c1(c(C(=O)NCc2nc3n(c2)ccs3)ccc(n1)c1ccc(SC)cc1)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc(cc1)c1ccc(c(n1)N1CCC(CC1)O)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C24H25N5O2S2/c1-32-19-4-2-16(3-5-19)21-7-6-20(22(27-21)28-10-8-18(30)9-11-28)23(31)25-14-17-15-29-12-13-33-24(29)26-17/h2-7,12-13,15,18,30H,8-11,14H2,1H3,(H,25,31)
• InChIKey: IFKIBYMRCFYDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• 别名: 2-(4-hydroxy-1-piperidinyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-6-[4-(methylthio)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.090207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0764296
• LogD (pH = 7.4): 3.1368804
• Log P: 3.1376934
• 摩尔折射率: 145.4105 cm^3
• 极化性: 51.408386 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -7.37
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5